Hindawi PPAR Research Volume 2020, Article ID 5314187, 24 pages https://doi.org/10.1155/2020/5314187 Research Article To Probe Full and Partial Activation of Human Peroxisome Proliferator-Activated Receptors by Pan-Agonist Chiglitazar Using Molecular Dynamics Simulations Holli-Joi Sullivan,1 Xiaoyan Wang,2,3 Shaina Nogle,1 Siyan Liao,1,4 and Chun Wu 1 1College of Science and Mathematics, Rowan University, Glassboro, NJ 08028, USA 2School of Radiology, Taishan Medical University, Tai’an, Shandong 271016, China 3Medical School, Southeast University, Nanjing 210009, China 4Key Laboratory of Molecular Target & Clinical Pharmacology, School of Pharmaceutical Sciences, Guangzhou Medical University, Guangzhou 511436, China Correspondence should be addressed to Chun Wu;
[email protected] Received 13 January 2020; Revised 25 February 2020; Accepted 3 March 2020; Published 1 April 2020 Academic Editor: Tom Hsun-Wei Huang Copyright © 2020 Holli-Joi Sullivan et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. Chiglitazar is a promising new-generation insulin sensitizer with low reverse effects for the treatment of type II diabetes mellitus (T2DM) and has shown activity as a nonselective pan-agonist to the human peroxisome proliferator-activated receptors (PPARs) (i.e., full activation of PPARγ and a partial activation of PPARα and PPARβ/δ). Yet, it has no high-resolution complex structure with PPARs and its detailed interactions and activation mechanism remain unclear. In this study, we docked chiglitazar into three experimentally resolved crystal structures of hPPAR subtypes, PPARα, PPARβ/δ, and PPARγ, followed by 3 μs molecular dynamics simulations for each system.